MMsINC Database Search


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MMsINC code: MMs03000714

Type: Neutral
Formula: C₂₂H₁₈N₂

SMILES:

n1c(cc(cc1-c1ccccc1)-c1n(ccc1)C)-c1ccccc1

InChI:

InChI=1/C22H18N2/c1-24-14-8-13-22(24)19-15-20(17-9-4-2-5-10-17)23-21(16-19)18-11-6-3-7-12-18/h2-16H,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=93.737 kcal/mol

Physical Properties
Molecular Weight: 310.4 g/mol	logS: -5.64951	SlogP: 5.7803	Reactive groups: 0

Topological Properties
Globularity: 0.0134948	Sterimol/B1: 2.10144	Sterimol/B2: 3.27576	Sterimol/B3: 5.57795
Sterimol/B4: 8.9778	Sterimol/L: 14.1569

Surface and Volume Properties
Accessible surface: 566.685	Positive charged surface: 298.708	Negative charged surface: 257.906	Volume: 323.75
Hydrophobic surface: 522.054	Hydrophilic surface: 44.631

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 1	Acid groups: 0	Basic groups: 0
Chiral centers: 0

Drug- and Lead-like Properties
Lipinski's drug-like rule: 1	Violations of Lipinski's rule: 1	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.